CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13669_p0 (11444)

Formula C₄H₉NO

MW 87.12

InChIKey YNAVUWVOSKDBBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP -0.065

PSA 21.26

MR 27.0297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.76218

PM7_Total_Energy_ev -1094.07162

PM7_Electronic_Energy_ev -4597.27921

PM7_Dipole_Debye 1.51323

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev 2.13

PM7_COSMO_Area_square_ang 122.75

PM7_COSMO_Volue_cubic_ang 113.9

PM7_Electron_Affinity_ev -2.13

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 11.361

PM7_Global_Hardness_ev 5.6805

PM7_Global_Softness_ev 0.17604084147522225

PM7_Chemical_Potential_ev -3.5505

PM7_Electronigativity_ev 3.5505

PM7_Back_Donation_Energy_ev -1.420125

PM7_Electrophilicity_ev 1.1095898468444678

OPENEYE_Name morpholine

SMILES C1COCCN1

Canonical_SMILES C1CNCCO1

InChI 1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2

InChI_3D 1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)/rA:15nCCCCNOHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.8675,-.9975,0;

Duplicates DB13669_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p0.sdf

Formula	C₄H₉NO
MW	87.12
InChIKey	YNAVUWVOSKDBBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	-0.065
PSA	21.26
MR	27.0297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.76218
PM7_Total_Energy_ev	-1094.07162
PM7_Electronic_Energy_ev	-4597.27921
PM7_Dipole_Debye	1.51323
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	2.13
PM7_COSMO_Area_square_ang	122.75
PM7_COSMO_Volue_cubic_ang	113.9
PM7_Electron_Affinity_ev	-2.13
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	11.361
PM7_Global_Hardness_ev	5.6805
PM7_Global_Softness_ev	0.17604084147522225
PM7_Chemical_Potential_ev	-3.5505
PM7_Electronigativity_ev	3.5505
PM7_Back_Donation_Energy_ev	-1.420125
PM7_Electrophilicity_ev	1.1095898468444678
OPENEYE_Name	morpholine
SMILES	C1COCCN1
Canonical_SMILES	C1CNCCO1
InChI	1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
InChI_3D	1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)/rA:15nCCCCNOHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.8675,-.9975,0;
Duplicates	DB13669_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p0.sdf